 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | FC(F)(F)C([O-])C1CC2(C(CC1=O)CCC1C3CCC(O)C3(CCC12)C)C |
| InChI: | InChI=1/C21H30F3O3/c1-19-8-7-15-12(14(19)5-6-17(19)26)4-3-11-9-16(25)13(10-20(11,15)2)18(27)21(22,23)24/h11-15,17-18,26H,3-10H2,1-2H3/q-1/t11-,12-,13-,14-,15-,17-,18+,19-,20-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=121.471 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.462 g/mol | logS: -5.37314 | SlogP: 4.9665 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103064 | Sterimol/B1: 2.10236 | Sterimol/B2: 3.4889 | Sterimol/B3: 4.98267 | |||
| Sterimol/B4: 6.16568 | Sterimol/L: 15.4246 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 558.566 | Positive charged surface: 331.473 | Negative charged surface: 227.093 | Volume: 356.375 | |||
| Hydrophobic surface: 346.551 | Hydrophilic surface: 212.015 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
